(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

C30H33ClN4O5 — CID 129053322

About (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (PubChem CID 129053322) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
• PubChem CID: 129053322
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide
• SMILES: COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C30H33ClN4O5/c1-18(29(37)34-27(17-36)20-4-3-5-23(12-20)39-2)35-16-21-7-6-19(13-25(21)30(35)38)24-14-28(32-15-26(24)31)33-22-8-10-40-11-9-22/h3-7,12-15,18,22,27,36H,8-11,16-17H2,1-2H3,(H,32,33)(H,34,37)/t18-,27-/m1/s1
• InChIKey: SDDFKYNUIRRCOL-DNOBIOAJSA-N
• XLogP: 4.20
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?

The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide (CID 129053322) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is COc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4cc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?

The InChIKey is SDDFKYNUIRRCOL-DNOBIOAJSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-18(29(37)34-27(17-36)20-4-3-5-23(12-20)39-2)35-16-21-7-6-19(13-25(21)30(35)38)24-14-28(32-15-26(24)31)33-22-8-10-40-11-9-22/h3-7,12-15,18,22,27,36H,8-11,16-17H2,1-2H3,(H,32,33)(H,34,37)/t18-,27-/m1/s1.

What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide?

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide has a molecular weight of 565.07 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 129053322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).